N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine

C31H61N3 — CID 146336881

About N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine

N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine (PubChem CID 146336881) has the molecular formula C31H61N3 and a molecular weight of 475.85 g/mol. Its IUPAC name is N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine.

Molecular Properties

• Compound Name: N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine
• PubChem CID: 146336881
• Molecular Formula: C31H61N3
• Molecular Weight: 475.85 g/mol
• Exact Mass: 475.49
• IUPAC Name: N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine
• SMILES: [H]/N=C/C(/C=C(\C)CC/C=C/CC(CCCCCC)C(C)C)CCCCCNCCCCCCN
• InChI: InChI=1S/C31H61N3/c1-5-6-7-14-21-31(28(2)3)22-15-10-12-19-29(4)26-30(27-33)20-13-11-18-25-34-24-17-9-8-16-23-32/h10,15,26-28,30-31,33-34H,5-9,11-14,16-25,32H2,1-4H3/b15-10+,29-26+,33-27+
• InChIKey: SMNLQRRKNINKCG-ADMGGCOZSA-N
• XLogP: 8.84
• TPSA: 61.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.85
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine?

The IUPAC name of N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine (CID 146336881) is N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine.

What is the SMILES notation for N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine?

The canonical SMILES for N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine is [H]/N=C/C(/C=C(\C)CC/C=C/CC(CCCCCC)C(C)C)CCCCCNCCCCCCN.

What is the InChIKey of N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine?

The InChIKey is SMNLQRRKNINKCG-ADMGGCOZSA-N. The full InChI is InChI=1S/C31H61N3/c1-5-6-7-14-21-31(28(2)3)22-15-10-12-19-29(4)26-30(27-33)20-13-11-18-25-34-24-17-9-8-16-23-32/h10,15,26-28,30-31,33-34H,5-9,11-14,16-25,32H2,1-4H3/b15-10+,29-26+,33-27+.

What are the key properties of N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine?

N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine has a molecular weight of 475.85 g/mol, XLogP of 8.84, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine is sourced from PubChem (CID 146336881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).